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CHEMBLOCK-ZINC04580878

MMsINC code: MMs00559351

Type: Ionized
Formula: C₂₁H₂₄NO₇-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C21H25NO7/c1-5-29-15-8-6-13(7-9-15)16(12-19(23)24)22-21(25)14-10-17(26-2)20(28-4)18(11-14)27-3/h6-11,16H,5,12H2,1-4H3,(H,22,25)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6359 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.423 g/mol	logS: -3.96585	SlogP: 1.8177	Reactive groups: 0

Topological Properties
Globularity: 0.139442	Sterimol/B1: 3.03877	Sterimol/B2: 3.81021	Sterimol/B3: 7.30398
Sterimol/B4: 7.81333	Sterimol/L: 18.6189

Surface and Volume Properties
Accessible surface: 715.281	Positive charged surface: 505.271	Negative charged surface: 210.01	Volume: 380.25
Hydrophobic surface: 548.892	Hydrophilic surface: 166.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00559350
CHEMBLOCK-ZINC04580878